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Synergistic Effect of Hydrogen and Strain on Electronic Properties of the p‑Cr2O3/n-Fe2O3 Interface

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journal contribution
posted on 16.03.2021, 20:32 by Zhishan Mi, Li Chen, Hongmei Liu, Changmin Shi, Dongchao Wang, Xiaolong Li, Kefu Gao, Lijie Qiao
This paper investigates the synergistic effect of hydrogen and strain on the electronic properties of the p-Cr2O3/n-Fe2O3 interface structure in passive films using density functional theory and non-equilibrium Green’s function calculations. It is reported that hydrogen doping at the interface can enhance the electronic transport in the interface region by reducing interfacial electric field strength and weaken the interfacial bonding strength. Tensile strain could reduce interfacial electric field strength and promote the interface structure to combine with hydrogen. Moreover, a high synergistic effect of hydrogen and tensile strain enhances electronic transport even more and thus reduces corrosion resistance. These results have a guiding significance in understanding the mechanisms of stress corrosion and hydrogen embrittlement in passive films on stainless steel.